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Ab initio and RRKM calculations for the reaction channels of O( 1 D) + CH 3 CHF 2
Author(s) -
Song Chongfu,
Tian Zhimei,
Li Quanxin
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23095
Subject(s) - chemistry , ab initio , potential energy surface , reaction rate constant , ab initio quantum chemistry methods , computational chemistry , collision , rrkm theory , translational energy , range (aeronautics) , quantum , atomic physics , physics , kinetics , molecule , materials science , quantum mechanics , organic chemistry , dissociation (chemistry) , computer security , computer science , composite material
Ab initio and Rice–Ramsperger–Kassel–Marcus theories are carried out to study the potential energy surface and the energy‐dependent rate constants and branching ratios of the products for O( 1 D) + CH 3 CHF 2 reaction. Optimized geometries and vibrational frequencies have been obtained by MP2/6‐311G(d,p) method. The main products of the title reaction are CH 3 CFO + HF, CH 2 CFOH + HF, and CH 3 + CF 2 OH at lower collision energy; and CH 3 + CF 2 OH, CH 3 CF 2 + OH are the main products at higher collision energy. CHF 2 + CH 2 OH are the main products in the whole range of collision energy. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
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